MMsINC Database Search


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MMsINC code: MMs01213508

Type: Neutral
Formula: C₂₂H₂₉FN₄O

SMILES:

Fc1cc(ccc1)-c1nc(cc(n1)N1CCN(CC1)C(=O)CCCCCC)C

InChI:

InChI=1/C22H29FN4O/c1-3-4-5-6-10-21(28)27-13-11-26(12-14-27)20-15-17(2)24-22(25-20)18-8-7-9-19(23)16-18/h7-9,15-16H,3-6,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4536 kcal/mol

Physical Properties
Molecular Weight: 384.499 g/mol	logS: -6.30587	SlogP: 4.21012	Reactive groups: 0

Topological Properties
Globularity: 0.0509392	Sterimol/B1: 2.37397	Sterimol/B2: 5.25083	Sterimol/B3: 6.07189
Sterimol/B4: 6.93048	Sterimol/L: 21.5459

Surface and Volume Properties
Accessible surface: 707.472	Positive charged surface: 493.285	Negative charged surface: 209.297	Volume: 389.75
Hydrophobic surface: 623.428	Hydrophilic surface: 84.044

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.